(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate

C19H18NO6S- — CID 7021868

IUPAC(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate
SMILESO=C(N[C@@H](CSC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1
InChIInChI=1S/C19H19NO6S/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/p-1/t16-/m0/s1
InChIKeyPXKPRICKEUGRRR-INIZCTEOSA-M
MW388.42 g/mol
LogP2.10
Rot. Bonds8

About (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate

(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate (PubChem CID 7021868) has the molecular formula C19H18NO6S- and a molecular weight of 388.42 g/mol. Its IUPAC name is (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate
PubChem CID7021868
Molecular FormulaC19H18NO6S-
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate
SMILESO=C(N[C@@H](CSC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1
InChIInChI=1S/C19H19NO6S/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/p-1/t16-/m0/s1
InChIKeyPXKPRICKEUGRRR-INIZCTEOSA-M
XLogP2.10
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 7020253
(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid
CID 101449070
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
CID 46735194
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate?
The IUPAC name of (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate (CID 7021868) is (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate.
What is the SMILES notation for (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate?
The canonical SMILES for (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate is O=C(N[C@@H](CSC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1.
What is the InChIKey of (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate?
The InChIKey is PXKPRICKEUGRRR-INIZCTEOSA-M. The full InChI is InChI=1S/C19H19NO6S/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/p-1/t16-/m0/s1.
What are the key properties of (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate?
(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate has a molecular weight of 388.42 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate is sourced from PubChem (CID 7021868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).